Information card for entry 7222243

Structure parameters

• Formula: C21 H20 Cl N O5
• Calculated formula: C21 H20 Cl N O5
• SMILES: Clc1ccc(C(C[NH3+])CC(=O)O)cc1.O=C([O-])c1c(c2c(cc1)cccc2)O
• Title of publication: Are gamma amino acids promising tools of crystal engineering? ‒ Multicomponent crystals of baclofen
• Authors of publication: Báthori, Nikoletta B.; Kilinkissa, Ornella E. Y.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 43
• Pages of publication: 8264
• a: 6.6251 ± 0.0013 Å
• b: 34.49 ± 0.007 Å
• c: 8.4698 ± 0.0017 Å
• α: 90°
• β: 95.75 ± 0.03°
• γ: 90°
• Cell volume: 1925.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No